Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for assayid = 21 entry = 50017211   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50169264 ((4R,10aR)-7-Chloro-4,6-dimethyl-1,2,3,4,10,10a-hex...) Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(Cl)c(C)c3N12 Show InChI InChI=1S/C13H17ClN2/c1-8-6-15-7-11-5-10-3-4-12(14)9(2)13(10)16(8)11/h3-4,8,11,15H,5-7H2,1-2H3/t8-,11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50169261 ((4R,10aS)-7-Chloro-4,6-dimethyl-1,2,3,4,10,10a-hex...) Show SMILES C[C@@H]1CNC[C@@H]2Cc3ccc(Cl)c(C)c3N12 Show InChI InChI=1S/C13H17ClN2/c1-8-6-15-7-11-5-10-3-4-12(14)9(2)13(10)16(8)11/h3-4,8,11,15H,5-7H2,1-2H3/t8-,11+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179080 ((4R,9aR)-6-chloro-4-methyl-1,2,3,4,9,9a-hexahydro-...) Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(Cl)nc3N12 Show InChI InChI=1S/C11H14ClN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179079 ((4R,9aR)-4-methyl-6-trifluoromethyl-1,2,3,4,9,9a-h...) Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(nc3N12)C(F)(F)F Show InChI InChI=1S/C12H14F3N3/c1-7-5-16-6-9-4-8-2-3-10(12(13,14)15)17-11(8)18(7)9/h2-3,7,9,16H,4-6H2,1H3/t7-,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179077 ((4R,9aR)-6-bromo-4-methyl-1,2,3,4,9,9a-hexahydro-2...) Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(Br)nc3N12 Show InChI InChI=1S/C11H14BrN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	53	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179081 ((4R,9aS)-6-chloro-4-methyl-1,2,3,4,9,9a-hexahydro-...) Show SMILES C[C@@H]1CNC[C@@H]2Cc3ccc(Cl)nc3N12 Show InChI InChI=1S/C11H14ClN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179076 ((4R,9aS)-6-bromo-4-methyl-1,2,3,4,9,9a-hexahydro-2...) Show SMILES C[C@@H]1CNC[C@@H]2Cc3ccc(Br)nc3N12 Show InChI InChI=1S/C11H14BrN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179087 ((4R,9aR)-6-[1-((S)-ethoxy)-ethyl]-4-methyl-1,2,3,4...) Show SMILES CCO[C@@H](C)c1ccc2C[C@@H]3CNC[C@@H](C)N3c2n1 Show InChI InChI=1S/C15H23N3O/c1-4-19-11(3)14-6-5-12-7-13-9-16-8-10(2)18(13)15(12)17-14/h5-6,10-11,13,16H,4,7-9H2,1-3H3/t10-,11+,13-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179073 ((4R,9aR)-6-Cyclopropylmethoxymethyl-4-methyl-1,2,3...) Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N12 Show InChI InChI=1S/C16H23N3O/c1-11-7-17-8-15-6-13-4-5-14(18-16(13)19(11)15)10-20-9-12-2-3-12/h4-5,11-12,15,17H,2-3,6-10H2,1H3/t11-,15-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	74	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179086 ((4R,9aR)-4,6-dimethyl-1,2,3,4,9,9a-hexahydro-2,4a,...) Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(C)nc3N12 Show InChI InChI=1S/C12H17N3/c1-8-3-4-10-5-11-7-13-6-9(2)15(11)12(10)14-8/h3-4,9,11,13H,5-7H2,1-2H3/t9-,11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	136	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179075 (6-chloro-1,2,3,4,9,9a-hexahydro-2,4a,5-triaza-fluo...) Show SMILES Clc1ccc2CC3CNCCN3c2n1 Show InChI InChI=1S/C10H12ClN3/c11-9-2-1-7-5-8-6-12-3-4-14(8)10(7)13-9/h1-2,8,12H,3-6H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	217	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179083 (1-((4R,9aR)-4-methyl-1,2,3,4,9,9a-hexahydro-2,4a,5...) Show SMILES C[C@H](O)c1ccc2C[C@@H]3CNC[C@@H](C)N3c2n1 Show InChI InChI=1S/C13H19N3O/c1-8-6-14-7-11-5-10-3-4-12(9(2)17)15-13(10)16(8)11/h3-4,8-9,11,14,17H,5-7H2,1-2H3/t8-,9+,11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	392	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179074 ((4R,9aR)-6-methoxy-4-methyl-1,2,3,4,9,9a-hexahydro...) Show SMILES COc1ccc2C[C@@H]3CNC[C@@H](C)N3c2n1 Show InChI InChI=1S/C12H17N3O/c1-8-6-13-7-10-5-9-3-4-11(16-2)14-12(9)15(8)10/h3-4,8,10,13H,5-7H2,1-2H3/t8-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	511	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179078 ((4R,9aR)-6-methoxymethyl-4-methyl-1,2,3,4,9,9a-hex...) Show SMILES COCc1ccc2C[C@@H]3CNC[C@@H](C)N3c2n1 Show InChI InChI=1S/C13H19N3O/c1-9-6-14-7-12-5-10-3-4-11(8-17-2)15-13(10)16(9)12/h3-4,9,12,14H,5-8H2,1-2H3/t9-,12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	565	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179082 (((4R,9aR)-4-methyl-1,2,3,4,9,9a-hexahydro-2,4a,5-t...) Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(CO)nc3N12 Show InChI InChI=1S/C12H17N3O/c1-8-5-13-6-11-4-9-2-3-10(7-16)14-12(9)15(8)11/h2-3,8,11,13,16H,4-7H2,1H3/t8-,11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	942	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179084 ((4R,9aR)-6-[1-((R)-ethoxy)-ethyl]-4-methyl-1,2,3,4...) Show SMILES CCO[C@H](C)c1ccc2C[C@@H]3CNC[C@@H](C)N3c2n1 Show InChI InChI=1S/C15H23N3O/c1-4-19-11(3)14-6-5-12-7-13-9-16-8-10(2)18(13)15(12)17-14/h5-6,10-11,13,16H,4,7-9H2,1-3H3/t10-,11-,13-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50179085 ((4R,9aR)-4-methyl-1,2,3,4,9,9a-hexahydro-2,4a,5-tr...) Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(nc3N12)C#N Show InChI InChI=1S/C12H14N4/c1-8-6-14-7-11-4-9-2-3-10(5-13)15-12(9)16(8)11/h2-3,8,11,14H,4,6-7H2,1H3/t8-,11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.55E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1207-11 (2006) Article DOI: 10.1016/j.bmcl.2005.11.083 BindingDB Entry DOI: 10.7270/Q21R6Q3T
					More data for this Ligand-Target Pair